<p>Macroscopic heat transfer problems, governed by the Fourier law, require a single initial condition, namely the initial temperature profile. The corresponding profile of the initial heat flux is uniquely determined by the temperature gradient. At micro- and nanoscales, however, non-Fourier effects often dominate, demanding independent specification of initial temperature and heat flux profiles (e.g., in Maxwell-Cattaneo-type theories) or even the full initial quasiparticle distribution function (in kinetic theory). The question arises of how these continuum initial conditions can be set in discrete molecular dynamics simulations, which are widely used for investigation of non-Fourier heat transfer. Answering this question is of fundamental importance because it allows one to link the predictions of various continuum and discrete models of heat transfer. We address this question, using the simplest model of a solid — a one-dimensional harmonic chain. The main idea is to represent the initial conditions for particles as a superposition of waves with random phases and slowly varying envelopes. We show analytically that by properly choosing the envelopes, one can set a desired initial quasiparticle distribution function and corresponding temperature and heat flux profiles. Using several examples, we discuss capabilities and limitations of this approach.</p>